2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol

C13H17N3OS — CID 106246184

IUPAC2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol
SMILESCSCC(C)(O)CNc1nncc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-13(17,9-18-2)8-14-12-11-6-4-3-5-10(11)7-15-16-12/h3-7,17H,8-9H2,1-2H3,(H,14,16)
InChIKeyXPDDLYVMRVONNJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.16
Rot. Bonds5

About 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol

2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol (PubChem CID 106246184) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol
PubChem CID106246184
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol
SMILESCSCC(C)(O)CNc1nncc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-13(17,9-18-2)8-14-12-11-6-4-3-5-10(11)7-15-16-12/h3-7,17H,8-9H2,1-2H3,(H,14,16)
InChIKeyXPDDLYVMRVONNJ-UHFFFAOYSA-N
XLogP2.16
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(phthalazin-1-ylamino)ethanol
CID 2065587
N-(2-methyl-3-methylsulfanylpropyl)phthalazin-1-amine
CID 63966800
N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine
CID 79563207
N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
2-(phthalazin-1-ylamino)acetamide
CID 43395562
N-(2,2-difluoroethyl)phthalazin-1-amine
CID 115407622
4,4-dimethyl-1-N-phthalazin-1-ylpentane-1,2-diamine
CID 107159159
N-(cyclopropylmethyl)phthalazin-1-amine
CID 43419855
[4-[(phthalazin-1-ylamino)methyl]phenyl]methanol
CID 107232258
1-[(6-chloro-2-pyridinyl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 107257871
3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide
CID 103681634

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol (CID 106246184) is 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol is CSCC(C)(O)CNc1nncc2ccccc12.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
The InChIKey is XPDDLYVMRVONNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(17,9-18-2)8-14-12-11-6-4-3-5-10(11)7-15-16-12/h3-7,17H,8-9H2,1-2H3,(H,14,16).
What are the key properties of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol has a molecular weight of 263.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol is sourced from PubChem (CID 106246184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).